
 CHEMBL597150

 81 83  0  0  0  0  0  0  0  0999 V2000
    8.2555   -3.2729   -6.9664 C   0  0  0  0  0
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   12.3079    2.0352   -4.9487 O   0  0  0  0  0
   12.4146    2.2545   -2.6639 N   0  0  0  0  0
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    7.1702   -3.1700   -7.0663 H   0  0  0  0  0
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   13.1519    1.2164   -1.0399 H   0  0  0  0  0
   11.4349    0.9226   -1.3320 H   0  0  0  0  0
   14.3896    5.9914   -0.0404 H   0  0  0  0  0
   13.8364    7.9821    1.4415 H   0  0  0  0  0
   12.4265    7.1238    2.0288 H   0  0  0  0  0
   11.4682    7.0621   -0.2650 H   0  0  0  0  0
   12.9492    7.8240   -0.9096 H   0  0  0  0  0
   10.7571   10.4824   -0.5282 H   0  0  0  0  0
   14.3900    5.2277    2.8345 H   0  0  0  0  0
   18.7396    5.9557    2.0246 H   0  0  0  0  0
   18.9831    4.9240    6.1839 H   0  0  0  0  0
   17.7212    3.4305    7.4449 H   0  0  0  0  0
   16.5445    3.1146    9.5706 H   0  0  0  0  0
   14.3900    4.2669    9.9988 H   0  0  0  0  0
   13.4160    5.7436    8.2581 H   0  0  0  0  0
   14.5897    6.0940    6.1219 H   0  0  0  0  0
   20.8742    5.0624    3.0631 H   0  0  0  0  0
   20.9940    4.8213    4.7868 H   0  0  0  0  0
   20.6436    7.5608    3.4078 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL597150

>  <PubChem CID>
45140556

>  <Formula>
C30H40N4O7

>  <Molecular Weight>
568.671000

>  <IUPAC Name>
(4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)CCCO

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)CCCO

>  <InChI Std. ID>
InChI=1S/C30H40N4O7/c1-2-3-7-19-41-30(40)34-16-14-33(15-17-34)29(39)24(12-13-27(36)37)32-28(38)26-21-22(9-8-18-35)20-25(31-26)23-10-5-4-6-11-23/h4-6,10-11,20-21,24,35H,2-3,7-9,12-19H2,1H3,(H,32,38)(H,36,37)/t24-/m0/s1

>  <InChI Key>
AMUKYTROGRJGRA-DEOSSOPVSA-N

